2-amino-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-4-(pyridin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 450921
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(c(nc(c2scc(c2)CN2CCOCC2)cc1c1ccncc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccncc1)c1scc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H19N5OS/c21-11-17-16(15-1-3-23-4-2-15)10-18(24-20(17)22)19-9-14(13-27-19)12-25-5-7-26-8-6-25/h1-4,9-10,13H,5-8,12H2,(H2,22,24)
• InChIKey: KIZLJKZZTXPCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-4-(pyridin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-4-(pyridin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-[4-(morpholin-4-ylmethyl)-2-thienyl]-4,4'-bipyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.111183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1078498
• LogD (pH = 7.4): 2.2655218
• Log P: 2.339874
• 摩尔折射率: 106.8872 cm^3
• 极化性: 42.78203 Å^3
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.93
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4